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Journal of Computational Chemistry|March 30, 2024
How do spin-scaled double hybrids designed for excitation energies perform for noncovalent excited-state interactions? An investigation on aromatic excimer modelsAmy C Hancock, Erica Giudici, Lars GoerigkJournal of Computational Chemistry|March 19, 2024
Synergy of machine learning and density functional theory calculations for predicting experimental Lewis base affinity and Lewis polybase binding atomsHieu Huynh, Khanh Le, Linh Vu, et al.Journal of Computational Chemistry|September 14, 2023
Tuning ultrafast time-evolution of photo-induced charge-transfer states: A real-time electronic dynamics study in substituted indenotetracene derivativesLuigi Crisci, Federico Coppola, Alessio Petrone, et al.Journal of Computational Chemistry|September 2, 2023
Exploring phosphoryl oxygen basicity in U(VI) complexation: A comparative study from trialkyl phosphate to phosphine oxideAditya Ramesh Sachin, Gopinadhanpillai Gopakumar, Cherukuri Venkata Siva Brahmananda Rao, et al.Journal of Computational Chemistry|August 28, 2023
A comprehensive analysis of charge transfer effects on donor-pyrene (bridge)-acceptor systems using different substituentsItamar Borges, Roberta M P O Guimarães, Gabriel Monteiro-de-Castro, et al.Journal of Computational Chemistry|August 28, 2023
Cartesian constraints in QM/MM optimizationsL López-Sosa, P Calaminici, A M KösterJournal of Computational Chemistry|August 28, 2023
Comprehensive investigation of electronic structure, phonon spectrum and thermoelectric performance of LuMSb (M = Ni, Pd, Pt) half Heusler compounds from first principlesJagdish Kumar Satyam, Sapan Mohan SainiJournal of Computational Chemistry|August 16, 2023
Application of conformational space annealing to the protein structure modeling using cryo-EM mapsJimin Park, InSuk Joung, Keehyoung Joo, et al.Journal of Computational Chemistry|January 8, 2024
MARVEL analysis of high-resolution rovibrational spectra of C OMohammad Taha I Ibrahim, Dunia Alatoom, Tibor Furtenbacher, et al.Journal of Computational Chemistry|January 13, 2024
Jahn-Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF as a model systemF Pascale, P D'Arco, S Lebègue, et al.Pageof 593